HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 4.991 | 12.954 | 14.951 | 90.00 | 108.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.943 | 12.855 | 14.509 | 90.00 | 106.07 | 90.00 | -636.357 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 4.893 | 12.478 | 14.935 | 90.00 | 108.79 | 90.00 | -72764.025 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 4.993 | 12.972 | 14.948 | 90.00 | 108.33 | 90.00 | -632.182 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.840 | 12.813 | 14.868 | 90.00 | 106.24 | 90.00 | -636.203 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.740 | 12.505 | 15.215 | 90.00 | 107.80 | 90.00 | -72763.989 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.875 | 12.951 | 15.184 | 90.00 | 108.05 | 90.00 | -632.150 eV | 0.69% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.